(2R,3R)-3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one

Introduction

CAS No. :	27200-12-0	MDL No. :	MFCD00189451
Formula :	C15H12O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJXSIXMJHKAJOD-LSDHHAIUSA-N
M.W :	320.25	Pubchem ID :	161557
Synonyms :	Ampelopsin;Ampeloptin;Ampelopsin, Ampeloptin, DHM, Dihydromyricetin;(+)-Dihydromyricetin	Chemical Name :	(2R,3R)-3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	76.78
TPSA :	147.68 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-1.16
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.17

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.973 mg/ml ; 0.00304 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.174 mg/ml ; 0.000544 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	11.6 mg/ml ; 0.0361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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